(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C22H34N4O3 — CID 56744434

IUPAC(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCCN1CCN(C(=O)[C@H]2C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]2c2cccnc2)CC1
InChIInChI=1S/C22H34N4O3/c1-5-25-9-11-26(12-10-25)20(27)18-14-22(21(28)29,13-16(2)3)24(4)19(18)17-7-6-8-23-15-17/h6-8,15-16,18-19H,5,9-14H2,1-4H3,(H,28,29)/t18-,19-,22-/m0/s1
InChIKeyTYYQMGJOXNWRPN-IPJJNNNSSA-N
MW402.54 g/mol
LogP2.11
Rot. Bonds6

About (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 56744434) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID56744434
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCCN1CCN(C(=O)[C@H]2C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]2c2cccnc2)CC1
InChIInChI=1S/C22H34N4O3/c1-5-25-9-11-26(12-10-25)20(27)18-14-22(21(28)29,13-16(2)3)24(4)19(18)17-7-6-8-23-15-17/h6-8,15-16,18-19H,5,9-14H2,1-4H3,(H,28,29)/t18-,19-,22-/m0/s1
InChIKeyTYYQMGJOXNWRPN-IPJJNNNSSA-N
XLogP2.11
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133114121
(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133120103
(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133132422
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 124824565
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(5R,6R)-5-(4-ethylpiperazine-1-carbonyl)-6-(3-fluorophenyl)-1-methylpiperidin-2-one
CID 95740139
2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
CID 96597128
(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 98005945
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 16744276
2-(dimethylamino)-1-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethanone
CID 110753896
(5S,6R)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-5-phenylmorpholin-3-one
CID 95738132

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 56744434) is (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is CCN1CCN(C(=O)[C@H]2C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]2c2cccnc2)CC1.
What is the InChIKey of (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is TYYQMGJOXNWRPN-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-25-9-11-26(12-10-25)20(27)18-14-22(21(28)29,13-16(2)3)24(4)19(18)17-7-6-8-23-15-17/h6-8,15-16,18-19H,5,9-14H2,1-4H3,(H,28,29)/t18-,19-,22-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56744434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).